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	hartrees
Energy at 0K	-972.855588
Energy at 298.15K	-972.861380
HF Energy	-972.855588
Nuclear repulsion energy	340.734986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3861	3410	0.00
2	A_g	2801	2473	0.00
3	A_g	1779	1571	0.00
4	A_g	1456	1285	0.00
5	A_g	1219	1076	0.00
6	A_g	1047	924	0.00
7	A_g	754	666	0.00
8	A_g	478	422	0.00
9	A_g	341	301	0.00
10	A_u	1033	912	79.00
11	A_u	414	365	40.36
12	A_u	326	288	239.79
13	A_u	59	52	31.37
14	B_g	1042	920	0.00
15	B_g	703	621	0.00
16	B_g	280	247	0.00
17	B_u	3861	3409	155.18
18	B_u	2917	2576	1195.68
19	B_u	1671	1476	291.52
20	B_u	1614	1425	732.66
21	B_u	1254	1107	67.94
22	B_u	1016	897	26.79
23	B_u	514	454	57.18
24	B_u	404	357	58.21

Atom	x (Å)	y (Å)
C1	-0.042	0.782
C2	0.042	-0.782
S3	1.359	1.645
S4	-1.359	-1.645
N5	-1.359	1.106
N6	1.359	-1.106
H7	-1.918	0.156
H8	-1.722	2.076
H9	1.918	-0.156
H10	1.722	-2.076

	C1	C2	S3	S4	N5	N6	H7	H8	H9	H10
C1		1.5667	1.6452	2.7618	1.3567	2.3513	1.9781	2.1208	2.1728	3.3588
C2	1.5667		2.7618	1.6452	2.3513	1.3567	2.1728	3.3588	1.9781	2.1208
S3	1.6452	2.7618		4.2678	2.7710	2.7514	3.5996	3.1110	1.8860	3.7391
S4	2.7618	1.6452	4.2678		2.7514	2.7710	1.8860	3.7391	3.5996	3.1110
N5	1.3567	2.3513	2.7710	2.7514		3.5048	1.1024	1.0357	3.5119	4.4296
N6	2.3513	1.3567	2.7514	2.7710	3.5048		3.5119	4.4296	1.1024	1.0357
H7	1.9781	2.1728	3.5996	1.8860	1.1024	3.5119		1.9302	3.8489	4.2700
H8	2.1208	3.3588	3.1110	3.7391	1.0357	4.4296	1.9302		4.2700	5.3948
H9	2.1728	1.9781	1.8860	3.5996	3.5119	1.1024	3.8489	4.2700		1.9302
H10	3.3588	2.1208	3.7391	3.1110	4.4296	1.0357	4.2700	5.3948	1.9302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S4	118.585	C1	C2	N6	106.864
C1	N5	H7	106.654	C1	N5	H8	124.324
C2	C1	S3	118.585	C2	C1	N5	106.864
C2	N6	H9	106.654	C2	N6	H10	124.324
S3	C1	N5	134.551	S4	C2	N6	134.551
H7	N5	H8	129.022	H9	N6	H10	129.022

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.033
2	C	-0.033
3	S	-0.019
4	S	-0.019
5	N	-0.359
6	N	-0.359
7	H	0.197
8	H	0.214
9	H	0.197
10	H	0.214

	x	y	z
x	8.807	1.525	0.000
y	1.525	6.851	0.000
z	0.000	0.000	1.138

<r²>	244.827
(<r²>)^1/2	15.647

All results from a given calculation for C2H4N2S2 (Ethanedithioamide)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₂H₄N₂S₂ (Ethanedithioamide)